2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

C57H35N5S2 — CID 176740318

About 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 176740318) has the molecular formula C57H35N5S2 and a molecular weight of 854.08 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 176740318
• Molecular Formula: C57H35N5S2
• Molecular Weight: 854.08 g/mol
• Exact Mass: 853.23
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc(-c5ccc6ccccc6c5)c4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)c2)cc1
• InChI: InChI=1S/C57H35N5S2/c1-3-14-36(15-4-1)43-30-44(37-16-5-2-6-17-37)32-45(31-43)54-60-53(42-21-13-20-40(29-42)41-27-26-38-18-7-8-19-39(38)28-41)61-55(62-54)46-33-47(56-58-49-22-9-11-24-51(49)63-56)35-48(34-46)57-59-50-23-10-12-25-52(50)64-57/h1-35H
• InChIKey: PBZXSFQTIYLJNU-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.08
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (CID 176740318) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cccc(-c5ccc6ccccc6c5)c4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)c2)cc1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The InChIKey is PBZXSFQTIYLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S2/c1-3-14-36(15-4-1)43-30-44(37-16-5-2-6-17-37)32-45(31-43)54-60-53(42-21-13-20-40(29-42)41-27-26-38-18-7-8-19-39(38)28-41)61-55(62-54)46-33-47(56-58-49-22-9-11-24-51(49)63-56)35-48(34-46)57-59-50-23-10-12-25-52(50)64-57/h1-35H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 854.08 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 176740318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).